B02 - ≥98% , CAS No.1290541-46-6

CAS: 1290541-46-6 Cat. No.: B276133 Molecular Weight: 339.39 EC Number: 802-984-4

GRADE & PURITY ≥98%

Synonyms

cid_5738263 | RAD51 inhibitor B02 | B02; B-02; B 02; RAD51-IN-02 | SR-01000722866 | s8434 | BDBM48804 | RAD51 Inhibitor B02, >=98% (HPLC) | MLS000709026 | CHEBI:94303 | MFCD03294274 | SMR000289793 | DTXSID40235339 | 3-benzyl-2-[(E)-2-(pyridin-3-yl)ethenyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Application
RAD51 Inhibitor B02 (B02) is an inhibitor of human RAD51 with an IC50 of 27.4 μM.

Specifications

Synonyms

cid_5738263 | RAD51 inhibitor B02 | B02; B-02; B 02; RAD51-IN-02 | SR-01000722866 | s8434 | BDBM48804 | RAD51 Inhibitor B02, >=98% (HPLC) | MLS000709026 | CHEBI:94303 | MFCD03294274 | SMR000289793 | DTXSID40235339 | 3-benzyl-2-[(E)-2-(pyridin-3-yl)ethenyl

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

RAD51 recombinase inhibitor (IC 50 = 27.4\xa0μM). Selective over E.coli RecA homolog (IC 50 >250\xa0μM). Inhibits homologous recombination. Increases sensitivity of cells to DNA damage. Increases sensitivity of cancer cells to DNA-damaging chemotherapeuti

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Toxic, refer to SDS for further information . Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504763961
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763961
• Canonical Smiles: C1=CC=C(C=C1)CN2C(=NC3=CC=CC=C3C2=O)C=CC4=CN=CC=C4
• IUPAC Name: 3-benzyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
• InChIKey: GEKDQXSPTHHANP-OUKQBFOZSA-N
• INCHI: 1S/C22H17N3O/c26-22-19-10-4-5-11-20(19)24-21(13-12-17-9-6-14-23-15-17)25(22)16-18-7-2-1-3-8-18/h1-15H,16H2/b13-12+
• Isomeric SMILES: C1=CC=C(C=C1)CN2C(=NC3=CC=CC=C3C2=O)/C=C/C4=CN=CC=C4
• WGK Germany: 3
• Molecular Weight: 339.39
• Reaxy-Rn: 31678171
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31678171&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Pyridines and derivatives Benzene and substituted derivatives Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidone - Monocyclic benzene moiety - Pyridine - Pyrimidine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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HK1 Tchem Hexokinase type I (266 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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CASP6 Tchem Caspase-6 (1213 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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DU-145 (51482 Activities)

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MCF-10A (2462 Activities)

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MDA-MB-468 (9477 Activities)

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HEK293 (82097 Activities)

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Hs-578T (29457 Activities)

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MDA-MB-231 (73002 Activities)

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BT-549 (31254 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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HCC1937 (423 Activities)

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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

Discover Target: L3MBTL1

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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GMNN Tbio Geminin (128009 Activities)

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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HKDC1 Tbio Putative hexokinase HKDC1 (676 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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RAD51 Tchem DNA repair protein RAD51 homolog 1 (504 Activities)

Discover Target: RAD51

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)

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RAD1 Tchem Cell cycle checkpoint protein RAD1 (6 Activities)

Discover Target: RAD1

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CFTR Tclin Cystic fibrosis transmembrane conductance regulator/Golgi-associated PDZ and coiled-coil motif-containing protein (34 Activities)

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MDA-MB-436 (532 Activities)

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Associated Targets(non-human)

recA Recombinase A (14 Activities)

Discover Target: recA

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Saccharomyces cerevisiae (19171 Activities)

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Plasmodium falciparum (966862 Activities)

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MEF (1005 Activities)

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dnaB Replicative DNA helicase (15 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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ddn Putative uncharacterized protein (49 Activities)

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Eif4e Eukaryotic translation initiation factor 4E (654 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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Phosphoglycerate kinase, glycosomal (2184 Activities)

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recA Protein RecA (2211 Activities)

Discover Target: recA

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM and in ethanol to 10 mM
• Molecular Weight: 339.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 339.137 Da
• Monoisotopic Mass: 339.137 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1